Disulfoton_CONF580_water

Title:	Disulfoton_CONF580_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384442
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF580_water
S	0.144685	-1.644077	-1.101750
S	-3.926138	0.085979	-0.665528
S	0.498140	0.232497	1.735401
P	1.294274	-0.366262	0.082326
O	2.614368	-1.259972	0.177672
O	1.821257	0.801019	-0.885282
C	-1.558030	-1.349824	-0.500503
C	-2.150700	-0.054228	-1.017555
C	3.614748	-1.032121	1.197392
C	1.048084	1.978727	-1.174521
C	-3.949791	1.002610	0.901873
C	4.337826	0.283585	1.050928
C	1.992822	3.105732	-1.497821
C	-3.546477	0.203519	2.123829
H	-1.558810	-1.406321	0.586332
H	-2.113210	-2.208186	-0.880230
H	-2.042510	-0.000790	-2.101548
H	-1.641783	0.814385	-0.596131
H	3.143259	-1.113486	2.178552
H	4.305106	-1.866143	1.086479
H	0.386324	1.762758	-2.015585
H	0.428212	2.237410	-0.313122
H	-3.328827	1.893269	0.790741
H	-4.979964	1.349479	0.999669
H	3.692829	1.138263	1.253419
H	5.151005	0.310081	1.776931
H	4.773983	0.397908	0.059058
H	2.616235	2.878492	-2.362163
H	1.412911	3.998511	-1.731115
H	2.637875	3.338285	-0.650804
H	-4.147699	-0.699756	2.223679
H	-2.496410	-0.085030	2.089941
H	-3.689232	0.803713	3.024866

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.829569
S1	P4	2.087200
S2	C11	1.815907
S2	C8	1.815423
S3	P4	1.930026
P4	O5	1.597015
P4	O6	1.605155
O5	C9	1.446549
O6	C10	1.438211
C7	H15	1.088303
C7	C8	1.515642
C7	H16	1.090506
C8	H17	1.090689
C8	H18	1.091368
C9	H19	1.091603
C9	H20	1.088342
C9	C12	1.508435
C10	H22	1.092322
C10	C13	1.505720
C10	H21	1.091768
C11	H24	1.091393
C11	C14	1.514723
C11	H23	1.091430
C12	H27	1.089545
C12	H26	1.090432
C12	H25	1.089724
C13	H28	1.089665
C13	H29	1.089852
C13	H30	1.089776
C14	H33	1.092007
C14	H32	1.089518
C14	H31	1.089653

Solvation input


CPCM Dielectric	-0.01904027Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87117812	Eh
Nuclear Repulsion	1536.32235369	Eh
Electronic Energy	-3539.19353182	Eh
One Electron Energy	-5815.81831098	Eh
Two Electron Energy	2276.62477916	Eh
Potential Energy	-4000.73668113	Eh
Kinetic Energy	1997.86550301	Eh
Virial Ratio	2.00250551
Dispersion correction	-0.016082960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03796	-0.46116	0.57680
y	12.93118	-11.88907	1.04211
z	4.46676	-4.47269	-0.00593
μ [Debye]			3.02754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87117812	Eh
Final Single Point Energy	-2002.88726108
CPCM Dielectric	-0.01904027	Eh
Nuclear Repulsion	1536.32235369	Eh
Dispersion correction	-0.016082960	Eh

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